【摘要】 采用量子化学B3LYP/6-31G 方法,分别优化、计算了MPV三种异构体的几何和电子结构.结果表明,在异构体中反式结构为平面构型,顺式结构为非平面构型,反式结构增加可使异构体的UV最大吸收峰有规则红移.解释了实验现象,并对烷氧基取代聚对苯乙炔中的顺、反异构及其对相关性质的影响进行了有益的讨论.更多还原

【Abstract】 The geometrical and electronic structures of three MPV isomers were calculated by B3LYP/6-31G* method of quantum chemistry,respectively.The results are that :the part of trans structure is planar conformation and the part of cis structure is non-planar conformation.The increase of trans structure quantity can make the UV .λmax of isomer red-shift regularly,which explains the experiment phenomena.更多还原